Undulations in the photoionization cross section curves of molecules

We show how to combine finite elements and the discrete variable representation in prolate spheroidal coordinates to develop a grid-based approach for quantum mechanical studies involving diatomic molecular targets. Prolate spheroidal coordinates are a natural choice for diatomic systems and have been used previously in a variety of bound-state applications. The use of exterior complex scaling in the present implementation allows for a transparently simple way of enforcing Coulomb boundary conditions and therefore straightforward application to electronic continuum problems. Illustrative examples involving the bound and continuum states of H + 2 , as well as the calculation of photoionization cross sections, show that the speed and accuracy of the present approach offer distinct advantages over methods based on single-center expansions.

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“…1 and 2, respectively. The agreement with the accurate numerical results of Bates and Opik [24] is essentially perfect.…”

Section: B Continuum States Of H +supporting

confidence: 65%

Grid-based methods for diatomic quantum scattering problems: A finite-element discrete-variable representation in prolate spheroidal coordinates

2009

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“…3 and 4 , respectively. The agreement with the accurate numerical results of Bates and Opik [29] is essentially perfect.…”

Section: Photoionization Of H +supporting

confidence: 65%

Hybrid approach to molecular continuum processes combining Gaussian basis functions and the discrete variable representation

et al. 2005

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Gaussian basis functons, routinely employed in molecular electronic structure calculations, can be combined with numerical grid-based functions in a discrete variable representation to provide an efficient method for computing molecular continuum wave functions. This approach, combined with exterior complex scaling, obviates the need for slowly convergent single-center expansions, and allows one to study a variety of electron-molecule collision problems. The method is illustrated by computation of various bound and continuum properties of H + 2 .

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“…Our results with rotation angle p = -0.944 33 rad agree with those of Bates and Opik (1968) to within 0.5% up to w = 3.1026 au (photoelectron speed up = 2 au). Agreement is not quite so good at higher frequencies.…”

Section: Ionization Rates For Hsupporting

confidence: 85%

“…as described in the rext. Floquet calculations were performed with intensity 1.76 x IO'O W c m + The results (a) ofBates and Opik (1968) include contributions from pa and f a panid wavyes. and m multiplied by three for comparison with the present results.…”

mentioning

confidence: 99%

The asymptotic behaviour of a system of particles with repulsion

Galperin¹

1981

Russ. Math. Surv.

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We use the complex-basis-function technique to calculate one-and two-photon photoionization rates in intense light sources for atomic hydrogen, the hydrogen negative ion and the hydrogen molecular ion. For H : we also calculate the-photon ionization ne. Rather than calculating the ionization rates in the perturbation approximation. we take account of svong field effects by calculaung complex quasienergies using a mixture of real and complex-basisfunctions. This allows us to extend the calculations from the penurbotive to the non-perturbative regime as the laser intensity is increased. The method works well and gives reliable estimates of these rates.

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Undulations in the photoionization cross section curves of molecules

Cited by 49 publications

References 6 publications

Grid-based methods for diatomic quantum scattering problems: A finite-element discrete-variable representation in prolate spheroidal coordinates

Grid-based methods for diatomic quantum scattering problems: A finite-element discrete-variable representation in prolate spheroidal coordinates

Hybrid approach to molecular continuum processes combining Gaussian basis functions and the discrete variable representation

The asymptotic behaviour of a system of particles with repulsion

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